Geometry & MOs

Info

ID:

231083

PubChem CID:

87572595

Reduced:

O8N9C51H67 (1)

Stoich.:

A8B9C51D67 (1)

Weight, g/mol:

430.236876

ΔHf, kcal/mol:

-289.57

Dipole, Da:

7.43

IP(EA), eV:

 -8.04(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-(4-cyclohexyloxy-2H-pyrazolo[4,3-c]pyridin-3-yl)-1-(3-phenylpiperidin-1-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)C(C)(C)C)C6=CC7=C(C=C6)N=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@H](C(C)C)NC(=O)OC)OC)OC)NC(=O)O

DOS

IR

Vibrations